4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine

C11H15IN2O — CID 66064699

IUPAC4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine
SMILESNc1cc(I)ccc1NC1CCOCC1
InChIInChI=1S/C11H15IN2O/c12-8-1-2-11(10(13)7-8)14-9-3-5-15-6-4-9/h1-2,7,9,14H,3-6,13H2
InChIKeyXCQOUFNCCRUGPS-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.46
Rot. Bonds2

About 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine

4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine (PubChem CID 66064699) has the molecular formula C11H15IN2O and a molecular weight of 318.16 g/mol. Its IUPAC name is 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine
PubChem CID66064699
Molecular FormulaC11H15IN2O
Molecular Weight318.16 g/mol
Exact Mass318.02
IUPAC Name4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine
SMILESNc1cc(I)ccc1NC1CCOCC1
InChIInChI=1S/C11H15IN2O/c12-8-1-2-11(10(13)7-8)14-9-3-5-15-6-4-9/h1-2,7,9,14H,3-6,13H2
InChIKeyXCQOUFNCCRUGPS-UHFFFAOYSA-N
XLogP2.46
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine (CID 66064699) is 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine is Nc1cc(I)ccc1NC1CCOCC1.
What is the InChIKey of 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine?
The InChIKey is XCQOUFNCCRUGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O/c12-8-1-2-11(10(13)7-8)14-9-3-5-15-6-4-9/h1-2,7,9,14H,3-6,13H2.
What are the key properties of 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine?
4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine has a molecular weight of 318.16 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-(oxan-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 66064699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).